4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C20H14N8S — CID 25196116

IUPAC4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESc1cc2c(Nc3ccc4scnc4c3)nc(Nc3ccc4cn[nH]c4c3)nc2[nH]1
InChIInChI=1S/C20H14N8S/c1-2-13(7-15-11(1)9-23-28-15)25-20-26-18-14(5-6-21-18)19(27-20)24-12-3-4-17-16(8-12)22-10-29-17/h1-10H,(H,23,28)(H3,21,24,25,26,27)
InChIKeyKPAWJYNGHJKIPW-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.93
Rot. Bonds4

About 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 25196116) has the molecular formula C20H14N8S and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID25196116
Molecular FormulaC20H14N8S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESc1cc2c(Nc3ccc4scnc4c3)nc(Nc3ccc4cn[nH]c4c3)nc2[nH]1
InChIInChI=1S/C20H14N8S/c1-2-13(7-15-11(1)9-23-28-15)25-20-26-18-14(5-6-21-18)19(27-20)24-12-3-4-17-16(8-12)22-10-29-17/h1-10H,(H,23,28)(H3,21,24,25,26,27)
InChIKeyKPAWJYNGHJKIPW-UHFFFAOYSA-N
XLogP4.93
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-[[4-(1H-indazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25195908
N-[3-(1H-indazol-6-yl)pyrrolo[1,2-a]pyrazin-1-yl]-1,3-benzothiazol-5-amine
CID 70881672
2-[[2-[2-(1H-indazol-6-yl)hydrazinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 91219468
2-[2-(1H-indazol-6-yl)hydrazinyl]-N-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 90994686
4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 107801963
4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 67277592
N-(1H-indazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 78324014
4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine
CID 156704692
8-bromo-N-(1H-indazol-6-yl)-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 71139555
4-N-(1,3-benzothiazol-6-yl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 107802039
N-(3H-benzimidazol-5-yl)-2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 143767401
4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine
CID 52940995

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 25196116) is 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is c1cc2c(Nc3ccc4scnc4c3)nc(Nc3ccc4cn[nH]c4c3)nc2[nH]1.
What is the InChIKey of 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is KPAWJYNGHJKIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N8S/c1-2-13(7-15-11(1)9-23-28-15)25-20-26-18-14(5-6-21-18)19(27-20)24-12-3-4-17-16(8-12)22-10-29-17/h1-10H,(H,23,28)(H3,21,24,25,26,27).
What are the key properties of 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 398.46 g/mol, XLogP of 4.93, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-5-yl)-2-N-(1H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 25196116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).